Information card for entry 4130691

Structure parameters

• Formula: C23 H25 Cl O4
• Calculated formula: C23 H25 Cl O4
• SMILES: C1(C(=O)CC(CC1=O)(C)C)(C(c1ccc(cc1)OC)c1ccc(cc1)OC)Cl
• Title of publication: Nucleophilicity Parameters of Stabilized Iodonium Ylides for Characterizing Their Synthetic Potential.
• Authors of publication: Chelli, Saloua; Troshin, Konstantin; Mayer, Peter; Lakhdar, Sami; Ofial, Armin R.; Mayr, Herbert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 32
• Pages of publication: 10304 - 10313
• a: 10.8984 ± 0.0011 Å
• b: 11.283 ± 0.0013 Å
• c: 16.594 ± 0.0018 Å
• α: 90°
• β: 93.39 ± 0.003°
• γ: 90°
• Cell volume: 2036.9 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No